1-[5-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]-3-pyridinyl]ethanone

C21H17F4N3O3 — CID 59179208

IUPAC1-[5-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]-3-pyridinyl]ethanone
SMILESCC(=O)c1cncc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC(F)F)c2)c1
InChIInChI=1S/C21H17F4N3O3/c1-13(29)15-7-17(11-27-10-15)28(12-14-3-2-6-26-9-14)16-4-5-18(30-20(22)23)19(8-16)31-21(24)25/h2-11,20-21H,12H2,1H3
InChIKeyYAYLIOBTSHBXFT-UHFFFAOYSA-N
MW435.38 g/mol
LogP5.22
Rot. Bonds9

About 1-[5-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]-3-pyridinyl]ethanone

1-[5-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]-3-pyridinyl]ethanone (PubChem CID 59179208) has the molecular formula C21H17F4N3O3 and a molecular weight of 435.38 g/mol. Its IUPAC name is 1-[5-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[5-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]-3-pyridinyl]ethanone
PubChem CID59179208
Molecular FormulaC21H17F4N3O3
Molecular Weight435.38 g/mol
Exact Mass435.12
IUPAC Name1-[5-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]-3-pyridinyl]ethanone
SMILESCC(=O)c1cncc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC(F)F)c2)c1
InChIInChI=1S/C21H17F4N3O3/c1-13(29)15-7-17(11-27-10-15)28(12-14-3-2-6-26-9-14)16-4-5-18(30-20(22)23)19(8-16)31-21(24)25/h2-11,20-21H,12H2,1H3
InChIKeyYAYLIOBTSHBXFT-UHFFFAOYSA-N
XLogP5.22
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.38
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone;1-[4-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone
CID 162260289
4-[3-(difluoromethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 59178994
3-[4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid;4-[4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 68523854
[(2R)-1,2-dihydroxypropan-2-yl] 3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 68572631
3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]aniline
CID 42639303
tert-butyl 3-[4-(difluoromethoxy)-3-fluoro-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 90710548
3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 68950967
4-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 91100208
4-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]-1,2-dihydropyrazol-3-one
CID 143922495
2-amino-2-aminooxy-2-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanol
CID 68521110
N-[2-[tert-butyl(dimethyl)silyl]oxy-3,4-difluorocyclohexa-1,3-dien-1-yl]-3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)aniline
CID 173094432
tert-butyl 3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 91200726

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]-3-pyridinyl]ethanone?
The IUPAC name of 1-[5-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]-3-pyridinyl]ethanone (CID 59179208) is 1-[5-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[5-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[5-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]-3-pyridinyl]ethanone is CC(=O)c1cncc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC(F)F)c2)c1.
What is the InChIKey of 1-[5-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]-3-pyridinyl]ethanone?
The InChIKey is YAYLIOBTSHBXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O3/c1-13(29)15-7-17(11-27-10-15)28(12-14-3-2-6-26-9-14)16-4-5-18(30-20(22)23)19(8-16)31-21(24)25/h2-11,20-21H,12H2,1H3.
What are the key properties of 1-[5-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]-3-pyridinyl]ethanone?
1-[5-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]-3-pyridinyl]ethanone has a molecular weight of 435.38 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]-3-pyridinyl]ethanone is sourced from PubChem (CID 59179208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).